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Information card for entry 2242323
Preview
| Coordinates | 2242323.cif |
|---|---|
| Structure factors | 2242323.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | I3CN |
|---|---|
| Chemical name | 2,4,6-Triiodobenzonitrile |
| Formula | C7 H2 I3 N |
| Calculated formula | C7 H2 I3 N |
| SMILES | Ic1c(C#N)c(I)cc(I)c1 |
| Title of publication | Crystal structures of 2,4,6-triiodobenzonitrile and 2,4,6-triiodophenyl isocyanide |
| Authors of publication | Noland, Wayland E.; Britton, Doyle; Sutton, Gregory K.; Schneerer, Andrew K.; Tritch, Kenneth J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 98 - 102 |
| a | 7.0593 ± 0.0004 Å |
| b | 10.5346 ± 0.0005 Å |
| c | 13.0658 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 971.66 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 74 |
| Hermann-Mauguin space group symbol | I m m a |
| Hall space group symbol | -I 2b 2 |
| Residual factor for all reflections | 0.0142 |
| Residual factor for significantly intense reflections | 0.0134 |
| Weighted residual factors for significantly intense reflections | 0.0298 |
| Weighted residual factors for all reflections included in the refinement | 0.0302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242323.cif 2242323.hkl |
| 205172 | 2018-01-13 | cif/ hkl/ Adding structures of 2242323, 2242324 via cif-deposit CGI script. |
2242323.cif 2242323.hkl |
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Users of the data should acknowledge the original authors of the
structural data.